(2S)-N-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide

• ChemBase ID: 209254
• Molecular Formular: C27H29FN4O3
• Molecular Mass: 476.5425632
• Monoisotopic Mass: 476.22236903
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCc1ccc(F)cc1)CC(C)C
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC(C)C
• InChI: InChI=1S/C27H29FN4O3/c1-16(2)14-22(24(33)29-15-17-8-10-18(28)11-9-17)32-25(34)27(3)23-20(12-13-31(27)26(32)35)19-6-4-5-7-21(19)30-23/h4-11,16,22,30H,12-15H2,1-3H3,(H,29,33)/t22-,27-/m0/s1
• InChIKey: LSESJPWHEGWTRU-CUNXSJBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide
• IUPAC Traditional name: (2S)-N-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide

Database IDs

• PubChem SID: 164265164
• PubChem CID: 16402684

CALCULATED PROPERTIES

• Acid pKa: 14.494025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0097446
• LogD (pH = 7.4): 4.0097446
• Log P: 4.0097446
• Molar Refractivity: 129.9843 cm^3
• Polarizability: 50.878033 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds